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AURORAFEINCHEMIE-ZINC02566292

MMsINC code: MMs00454877

Type: Neutral
Formula: C₆H₄O₄

SMILES:

o1c(ccc1C=O)C(O)=O

InChI:

InChI=1/C6H4O4/c7-3-4-1-2-5(10-4)6(8)9/h1-3H,(H,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.1818 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 140.094 g/mol	logS: -1.26488	SlogP: 0.7903	Reactive groups: 1

Topological Properties
Globularity: 1.29221e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09845	Sterimol/B3: 2.66903
Sterimol/B4: 5.02405	Sterimol/L: 10.054

Surface and Volume Properties
Accessible surface: 299.531	Positive charged surface: 160.397	Negative charged surface: 139.134	Volume: 118.375
Hydrophobic surface: 118.557	Hydrophilic surface: 180.974

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00454878
AURORAFEINCHEMIE-ZINC02566292